2016/10/25 by Kanchan Sarkar, Mehmet Topsakal, N. A. W. Holzwarth +1 · 6 citations
Earth and Planetary Sciences · Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Artificial intelligence #Code (set theory) #Computational science #Computer science #Data mining #Electronic structure #Engineering #High-pressure geophysics and materials #Measure (data warehouse) #Physics #Programming language #Projector #Quantum mechanics #Range (aeronautics) #Set (abstract data type) #Software #Spectroscopy and Quantum Chemical Studies #Statistical physics #Suite #Theoretical computer science #WIEN2k #physics.comp-ph
paper · pdf · doi:10.1016/j.jcp.2017.06.032
published in Journal of Computational Physics 347, 39-55 (Elsevier BV)
arxiv created 2016/10/25 · openalex publication_date 2017/06/24 · openalex created_date 2017/07/14 · arxiv updated 2018/01/11 · openalex updated_date 2026/08/05
We examine the challenge of performing accurate electronic structure calculations at high pressures by comparing the results of all-electron full potential linearized augmented-plane-wave calculations with those of the projector augmented wave (PAW) method. In particular, we focus on developing an automated and consistent way of generating transferable PAW data-sets that can closely produce the all electron equation of state defined from zero to arbitrary high pressures. The technique we propose is an evolutionary search procedure that exploits the ATOMPAW code to generate atomic data-sets and the Quantum ESPRESSO software suite for total energy calculations. We demonstrate different aspects of its workability by optimizing PAW basis functions of some elements relatively abundant in planetary interiors. In addition, we introduce a new measure of atomic data-set goodness by considering their performance uniformity over an enlarged pressure range.